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Information card for entry 4504378
Preview
| Coordinates | 4504378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H10 Cl2 N4 |
|---|---|
| Calculated formula | C15 H10 Cl2 N4 |
| SMILES | N(c1nc(nc(n1)Cl)Cl)(c1ccccc1)c1ccccc1 |
| Title of publication | Supramolecular Assemblies Generated from Both Lone-Pair···π and C−H···π Binding Interactions |
| Authors of publication | Lu, Zhengliang; Gamez, Patrick; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 1669 |
| a | 8.358 ± 0.002 Å |
| b | 9.105 ± 0.002 Å |
| c | 18.954 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1442.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504378.cif |
| 179578 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/43. |
4504378.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504378.cif |
| 45093 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504378 via cif-deposit CGI script. |
4504378.cif |
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Users of the data should acknowledge the original authors of the
structural data.